(1S)-1-cycloheptyl-N-[(2,3-dimethoxyphenyl)methyl]ethanamine

C18H29NO2 — CID 81391569

IUPAC(1S)-1-cycloheptyl-N-[(2,3-dimethoxyphenyl)methyl]ethanamine
SMILESCOc1cccc(CN[C@@H](C)C2CCCCCC2)c1OC
InChIInChI=1S/C18H29NO2/c1-14(15-9-6-4-5-7-10-15)19-13-16-11-8-12-17(20-2)18(16)21-3/h8,11-12,14-15,19H,4-7,9-10,13H2,1-3H3/t14-/m0/s1
InChIKeyHCLGITHBNMLZPI-AWEZNQCLSA-N
MW291.44 g/mol
LogP4.15
Rot. Bonds6

About (1S)-1-cycloheptyl-N-[(2,3-dimethoxyphenyl)methyl]ethanamine

(1S)-1-cycloheptyl-N-[(2,3-dimethoxyphenyl)methyl]ethanamine (PubChem CID 81391569) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is (1S)-1-cycloheptyl-N-[(2,3-dimethoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-cycloheptyl-N-[(2,3-dimethoxyphenyl)methyl]ethanamine
PubChem CID81391569
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name(1S)-1-cycloheptyl-N-[(2,3-dimethoxyphenyl)methyl]ethanamine
SMILESCOc1cccc(CN[C@@H](C)C2CCCCCC2)c1OC
InChIInChI=1S/C18H29NO2/c1-14(15-9-6-4-5-7-10-15)19-13-16-11-8-12-17(20-2)18(16)21-3/h8,11-12,14-15,19H,4-7,9-10,13H2,1-3H3/t14-/m0/s1
InChIKeyHCLGITHBNMLZPI-AWEZNQCLSA-N
XLogP4.15
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[[(1R)-1-cycloheptylethyl]amino]methyl]-6-methoxyphenol
CID 81389459
1-cyclohexyl-N-[(2,3-dimethoxyphenyl)methyl]propan-1-amine
CID 62407334
1-cyclopropyl-N-[(3-ethoxy-2-methoxyphenyl)methyl]ethanamine
CID 43224478
N-[(2,3-dimethoxyphenyl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115655289
(1R)-N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-cyclohexylethanamine
CID 81388553
1-cyclohexyl-N-(naphthalen-1-ylmethyl)ethanamine
CID 63477824
1-cyclopropyl-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
CID 43400170
(1R)-N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-cyclopentylethanamine
CID 81394276
N-[(2,3-dimethoxyphenyl)methyl]cyclopentanamine;hydrobromide
CID 75531449
(1S)-1-cyclohexyl-N-[(3,4-dimethoxy-2-pyridinyl)methyl]ethanamine
CID 103172633
(1R)-1-cyclohexyl-N-[(2-methoxy-3-pyridinyl)methyl]ethanamine
CID 81384352
(1R)-1-cyclopentyl-N-[[2-(methoxymethyl)phenyl]methyl]ethanamine
CID 81395717

Frequently Asked Questions

What is the IUPAC name of (1S)-1-cycloheptyl-N-[(2,3-dimethoxyphenyl)methyl]ethanamine?
The IUPAC name of (1S)-1-cycloheptyl-N-[(2,3-dimethoxyphenyl)methyl]ethanamine (CID 81391569) is (1S)-1-cycloheptyl-N-[(2,3-dimethoxyphenyl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-cycloheptyl-N-[(2,3-dimethoxyphenyl)methyl]ethanamine?
The canonical SMILES for (1S)-1-cycloheptyl-N-[(2,3-dimethoxyphenyl)methyl]ethanamine is COc1cccc(CN[C@@H](C)C2CCCCCC2)c1OC.
What is the InChIKey of (1S)-1-cycloheptyl-N-[(2,3-dimethoxyphenyl)methyl]ethanamine?
The InChIKey is HCLGITHBNMLZPI-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H29NO2/c1-14(15-9-6-4-5-7-10-15)19-13-16-11-8-12-17(20-2)18(16)21-3/h8,11-12,14-15,19H,4-7,9-10,13H2,1-3H3/t14-/m0/s1.
What are the key properties of (1S)-1-cycloheptyl-N-[(2,3-dimethoxyphenyl)methyl]ethanamine?
(1S)-1-cycloheptyl-N-[(2,3-dimethoxyphenyl)methyl]ethanamine has a molecular weight of 291.44 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-cycloheptyl-N-[(2,3-dimethoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 81391569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).